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	hartrees
Energy at 0K	-476.583310
Energy at 298.15K	-476.587116
HF Energy	-476.583310
Nuclear repulsion energy	92.732793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3171	6.04
2	A'	3098	3098	20.83
3	A'	3028	3028	3.32
4	A'	1456	1456	12.61
5	A'	1368	1368	85.01
6	A'	1354	1354	7.08
7	A'	1181	1181	36.22
8	A'	1075	1075	8.92
9	A'	844	844	1.13
10	A'	396	396	2.27
11	A"	3094	3094	4.20
12	A"	1436	1436	9.80
13	A"	1028	1028	4.94
14	A"	762	762	13.21
15	A"	171	171	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.483	0.719	0.000
S3	0.872	-0.747	0.000
H4	0.529	1.587	0.000
H5	-1.953	-0.270	0.000
H6	-1.816	1.293	0.880
H7	-1.816	1.293	-0.880

	C1	C2	S3	H4	H5	H6	H7
C1		1.4865	1.6247	1.0997	2.1476	2.1262	2.1262
C2	1.4865		2.7748	2.1920	1.0946	1.1020	1.1020
S3	1.6247	2.7748		2.3597	2.8654	3.4876	3.4876
H4	1.0997	2.1920	2.3597		3.1001	2.5224	2.5224
H5	2.1476	1.0946	2.8654	3.1001		1.7983	1.7983
H6	2.1262	1.1020	3.4876	2.5224	1.7983		1.7604
H7	2.1262	1.1020	3.4876	2.5224	1.7983	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.716	C1	C2	H6	109.559
C1	C2	H7	109.559	C2	C1	S3	126.163
C2	C1	H4	115.078	S3	C1	H4	118.759
H5	C2	H6	109.909	H5	C2	H7	109.909
H6	C2	H7	106.027

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.883
2	C	0.455
3	S	-0.305
4	H	-0.681
5	H	-0.197
6	H	-0.078
7	H	-0.078

	x	y	z	Total
	-1.750	1.968	0.000	2.633
CHELPG
AIM
ESP

	x	y	z
x	8.385	-1.621	0.000
y	-1.621	8.102	0.000
z	0.000	0.000	5.512

<r²>	74.225
(<r²>)^1/2	8.615

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)